NPASS Natural Product

Natural Product: NPC326557

Natural Product ID:	NPC326557
Common Name:	Topiramate
IUPAC Name:	[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:5',3'-d]pyran-3a-yl]methyl sulfamate
Synonyms:	Epitomax; MCN-4853; RWJ-17021; Topamax; Topamax Sprinkle; Topiramate
Molecular Formula:	C12H21NO8S
Standard InCHIKey:	KJADKKWYZYXHBB-XBWDGYHZSA-N
Standard InCHI:	InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
Canonical SMILES:	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[10704102]

Biological Activity

Activity Type	# Activity
AC50	6
ED50	35
IC50	15
Kd	4
Ki	316
LD50	1
Others	51
Potency	6

Activity Type	# Activity
Individual Protein	284
Organism	46
Others	103
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	14684331
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	14684331
NPT4287	Individual Protein	Carbonic anhydrase IV	Bos taurus	Ki	=	54	nM	14684331
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	14684331
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	14971907
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	14971907
NPT4287	Individual Protein	Carbonic anhydrase IV	Bos taurus	Ki	=	54	nM	14971907
NPT2	Others	Unspecified		Ki	=	63	nM	14971907
NPT2	Others	Unspecified		Ratio	=	0.079		14971907
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	12617904
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	12617904
NPT4287	Individual Protein	Carbonic anhydrase IV	Bos taurus	Ki	=	54	nM	12617904
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	11784136
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	11784136
NPT4287	Individual Protein	Carbonic anhydrase IV	Bos taurus	Ki	=	54	nM	11784136
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	39	mg/kg	11170622
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	53.5	mg/kg	10.1016/S0960-894X(01)80735-6
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	720	mg/kg	10.1016/S0960-894X(01)80735-6
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	12166931
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	12166931
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	IC50	=	250	nM	14698154
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	IC50	=	5	nM	14698154
NPT4287	Individual Protein	Carbonic anhydrase IV	Bos taurus	IC50	=	54	nM	14698154
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	64	mg/kg	3572976
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	61	mg/kg	3572976
NPT32	Organism	Mus musculus	Mus musculus	TD50	=	1095	mg/kg	3572976
NPT32	Organism	Mus musculus	Mus musculus	TD50	=	407	mg/kg	3572976
NPT32	Organism	Mus musculus	Mus musculus	LD50	>	1000	mg/kg	3572976
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	12747791
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	12747791
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	53	mg/kg	9548821
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	43.8	mg/kg	9548821
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	47.6	mg/kg	9548821
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	53.5	mg/kg	9548821
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	246	mg/kg	9548821
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	720	mg/kg	9548821
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	1000	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	15	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	16	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.7	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	34	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	103	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	153	mg/kg	9548821
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	>	1000	mg/kg	9548821
NPT2	Others	Unspecified		IC50	=	8890	nM	9548821
NPT2	Others	Unspecified		IC50	=	8350	nM	9548821
NPT2	Others	Unspecified		IC50	=	1360	nM	9548821
NPT2	Others	Unspecified		IC50	=	4840	nM	9548821
NPT2	Others	Unspecified		IC50	=	4550	nM	9548821
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	500	nM	15771438
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	430	nM	15771438
NPT2	Others	Unspecified		IC50	=	8900	nM	15771438
NPT6152	Individual Protein	Carbonic anhydrase II	Rattus norvegicus	IC50	=	1400	nM	15771438
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	9600	nM	15771438
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	7700	nM	15771438
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	1590	nM	16039848
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3800	nM	16039848
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	16039848
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	15686895
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	15686895
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.87	nM	15686895
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	15686894
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	15686894
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	15686894
NPT2	Others	Unspecified		Ratio		2.6		15686894
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	15686931
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	15686931
NPT4287	Individual Protein	Carbonic anhydrase IV	Bos taurus	Ki	=	54	nM	15686931
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	15686931
NPT2	Others	Unspecified		Ratio	=	90.74		15686931
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	15546717
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5000	nM	15546717
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58000	nM	15546717
NPT4793	Individual Protein	Carbonic anhydrase	Methanosarcina thermophila	Ki	=	1020	nM	15546717
NPT4793	Individual Protein	Carbonic anhydrase	Methanosarcina thermophila	Ki	=	120	nM	15546717
NPT1150	Individual Protein	Carbonic anhydrase	Methanobacterium thermoautotrophicum	Ki	=	23500	nM	15546717
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10.3	nM	15837316
NPT1060	Protein Family	Carbonic anhydrase V	Homo sapiens	Ki	=	25.4	nM	15837316
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	16134940
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	16134940
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	16302824
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	16302824
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	16302824
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	16539401
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	16539401
NPT5945	Individual Protein	Carbonic anhydrase 1	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Ki	=	172	nM	16539401
NPT2	Others	Unspecified		Ratio Ki	=	0.05		16539401
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	16459077
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	16459077
NPT5945	Individual Protein	Carbonic anhydrase 1	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Ki	=	205	nM	16459077
NPT2	Others	Unspecified		Ratio Ki	=	0.04		16459077
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kd	=	290	nM	16759092
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	17125255
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	17125255
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	17125255
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	17125255
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	17125255
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	17125255
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	17125255
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	17125255
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	=	47	nM	17125255
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	17125255
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	1590	nM	17125255
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	17228881
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	17228881
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	17228881
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	1590	nM	17228881
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	17228881
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kd	=	13.8	nM	17420132
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Kd	=	25.4	nM	17420132
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	17376683
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	17376683
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	17376683
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	17376683
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	17376683
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	1590	nM	17376683
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	17376683
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	68.75	%	17376683
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	Ki	=	780000	nM	17826101
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	17475500
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	17475500
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	17475500
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	17475500
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	17475500
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	17475500
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	17475500
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	17475500
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	17475500
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	=	47	nM	17475500
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	17475500
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kd	=	290	nM	18363349
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	450	nM	18363349
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19317447
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19317447
NPT2	Others	Unspecified		Ki	=	612	nM	19317447
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19124253
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19124253
NPT1145	Individual Protein	Carbonic anhydrase	Saccharomyces cerevisiae S288c	Ki	=	110	nM	19124253
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19193158
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19193158
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	19193158
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	19193158
NPT1147	Individual Protein	Carbonic anhydrase 15	Mus musculus	Ki	=	78	nM	19193158
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	18990571
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	18990571
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	18990571
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63000	nM	18990571
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30000	nM	18990571
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19338333
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19338333
NPT3156	Individual Protein	Uncharacterized protein Rv1284/MT1322	Mycobacterium tuberculosis	Ki	=	612	nM	19338333
NPT2	Others	Unspecified		Ki	=	3020	nM	19338333
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	18640037
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	18640037
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	18640037
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	18640037
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	18640037
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	Ki	=	780000	nM	18640037
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	18640037
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	18640037
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	18640037
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	18640037
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	=	47	nM	18640037
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	18640037
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	18644716
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	18644716
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	18644716
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	18644716
NPT2	Others	Unspecified		Inhibition	=	67	%	18178093
NPT2	Others	Unspecified		IC50	=	10000	nM	18178093
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3800	nM	18406497
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	18406497
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.87	nM	18406497
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	68.75	%	18406497
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	35.7	umol/kg	19398204
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	18	umol/kg	19398204
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19398204
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19398204
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	19398204
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	19398204
NPT1148	Individual Protein	Carbonic anhydrase	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Ki	=	1108	nM	19450983
NPT2	Others	Unspecified		Ki	=	367	nM	19450983
NPT1148	Individual Protein	Carbonic anhydrase	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Ki	=	10	nM	19450983
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19450983
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19520577
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19520577
NPT1064	Individual Protein	Alpha carbonic anhydrase	Stylophora pistillata	Ki	=	29.1	nM	19520577
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19539481
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19539481
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	19539481
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	19539481
NPT2	Others	Unspecified		Ratio Ki	=	0.05		19539481
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19827837
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	19827837
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	19827837
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	19827837
NPT2	Others	Unspecified		Ratio Ki	=	4.3		19827837
NPT2	Others	Unspecified		Ratio Ki	=	0.09		19827837
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19846301
NPT5946	Individual Protein	Carbonic anhydrase	Mycobacterium tuberculosis	Ki	=	474	nM	19846301
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	20028100
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	20028100
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	Ki	=	780000	nM	20028100
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	20028100
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	20028100
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	20028100
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	20028100
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	20028100
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	20028100
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	20028100
NPT3101	Individual Protein	Carbonic anhydrase XIII	Homo sapiens	Ki	=	47	nM	20028100
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	20028100
NPT1147	Individual Protein	Carbonic anhydrase 15	Mus musculus	Ki	=	78	nM	20028100
NPT2	Others	Unspecified		Ratio Ki	<	0.01		20170095
NPT2	Others	Unspecified		Ratio Ki	=	3		20170095
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	IC50	=	2100	nM	19388676
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	43.8	mg/kg	19388676
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	53.5	mg/kg	19388676
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	47.6	mg/kg	19388676
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	300	nM	19388676
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.6	mg/kg	19388676
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ratio TD50/ED50	=	25		19388676
NPT482	Individual Protein	Sodium channel protein type II alpha subunit	Rattus norvegicus	IC50	=	97000	nM	19388676
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	53.5	mg/kg	19388676
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	500	mg/kg	19388676
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0	%	19388676
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	4.2	mg/kg	19388676
NPT2	Others	Unspecified		Ratio Ki	=	0.09		20201556
NPT2	Others	Unspecified		Ratio Ki	=	1.3		20201556
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	20201556
NPT2	Others	Unspecified		Ratio Ki	=	4.3		20201556
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	20201556
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	20201556
NPT2	Others	Unspecified		Ratio Ki	=	65.8		20201556
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	20201556
NPT605	Organism	Homo sapiens	Homo sapiens	Activity	=	0.86	%	20022146
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	20472429
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	20472429
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	Ki	=	780000	nM	20472429
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ki	=	4900	nM	20472429
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	20472429
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	20472429
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	20472429
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	20472429
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	20472429
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	20472429
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	Ki	=	47	nM	20472429
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	20472429
NPT1147	Individual Protein	Carbonic anhydrase 15	Mus musculus	Ki	=	78	nM	20472429
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	20624682
NPT2	Others	Unspecified		Ki	=	204	nM	20624682
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	20624682
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21208801
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	21208801
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ki	=	45	nM	21208801
NPT1064	Individual Protein	Alpha carbonic anhydrase	Stylophora pistillata	Ki	=	29.1	nM	21208801
NPT1065	Individual Protein	Carbonic anhydrase	Stylophora pistillata	Ki	=	367	nM	21208801
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21251841
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	21251841
NPT2	Others	Unspecified		Ki	=	57	nM	21251841
NPT2	Others	Unspecified		Ki	=	99	nM	21251841
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21300547
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	21300547
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	Ki	=	63	nM	21300547
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	Ki	=	30	nM	21300547
NPT2	Others	Unspecified		Ratio Ki	=	1.3		21314129
NPT2	Others	Unspecified		Ratio Ki	=	0.1		21314129
NPT2	Others	Unspecified		Ratio Ki	=	65.8		21314129
NPT2	Others	Unspecified		Ratio Ki	=	4.3		21314129
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	21314129
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	21314129
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	21314129
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21314129
NPT3155	Individual Protein	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Mycobacterium tuberculosis	Ki	=	3020	nM	21332115
NPT3156	Individual Protein	Uncharacterized protein Rv1284/MT1322	Mycobacterium tuberculosis	Ki	=	610	nM	21332115
NPT1148	Individual Protein	Carbonic anhydrase	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Ki	=	1110	nM	21332115
NPT3157	Individual Protein	Carbonic anhydrase 2	Cryptococcus neoformans var. grubii	Ki	=	370	nM	21332115
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21332115
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	21332115
NPT1148	Individual Protein	Carbonic anhydrase	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	FC	=	15.6		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.1		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.4		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.2		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.7		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.003		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.02		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.009		21332115
NPT2	Others	Unspecified		Ratio Ki	=	0.03		21332115
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	21395315
NPT2	Others	Unspecified		Ratio Ki	=	277.7		19435663
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	19435663
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	19435663
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	19435663
NPT2	Others	Unspecified		Ratio Ki	=	11.11		19435663
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21506569
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	21506569
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	21506569
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	21506569
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	10	umol/kg	21506569
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21723123
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	5	nM	21723123
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	21723123
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	21723123
NPT2	Others	Unspecified		Ratio Ki	=	4.3		21723123
NPT2	Others	Unspecified		Ratio Ki	=	0.09		21723123
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	21757360
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	21757360
NPT2	Others	Unspecified		Ki	=	624	nM	21757360
NPT2	Others	Unspecified		Ki	=	697	nM	21757360
NPT5280	Individual Protein	Astrosclerin-3	Astrosclera willeyana	Ki	=	38	nM	22285172
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	22285172
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	22285172
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	22386980
NPT2	Others	Unspecified		Ki	=	243	nM	22386980
NPT2	Others	Unspecified		Ki	=	47.8	nM	22386980
NPT2	Others	Unspecified		Ki	=	30.7	nM	22386980
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	22424239
NPT2	Others	Unspecified		Ki	=	367	nM	22424239
NPT1148	Individual Protein	Carbonic anhydrase	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Ki	=	1108	nM	22424239
NPT2	Others	Unspecified		Ki	=	1460	nM	22424239
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	22443141
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	22443141
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	22443141
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	22443141
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Ki	=	1460	nM	22443141
NPT2	Others	Unspecified		Ki	>	1000	nM	23181552
NPT2	Others	Unspecified		Ki	=	85.5	nM	23391336
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	23391336
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	23391336
NPT1151	Individual Protein	Carbonic anhydrase	Candida glabrata CBS 138	Ki	=	110	nM	23511020
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	22883029
NPT2	Others	Unspecified		Ki	=	172	nM	22883029
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	22883029
NPT2	Others	Unspecified		Ki	=	6.6	nM	22883029
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	23867389
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	23867389
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	23867389
NPT2	Others	Unspecified		Ratio Ki	=	0.2		23965175
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	23965175
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	23965175
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	23965175
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	23965175
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	23965175
NPT2	Others	Unspecified		Ki	>	100000	nM	23977960
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	93.31	%	23571415
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	106.52	%	23571415
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	300	nM	24205976
NPT32	Organism	Mus musculus	Mus musculus	TD50	=	389	mg/kg	24205976
NPT482	Individual Protein	Sodium channel protein type II alpha subunit	Rattus norvegicus	IC50	=	97000	nM	24205976
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	43.8	mg/kg	24205976
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ratio TD50/ED50	=	25		24205976
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	4.2	mg/kg	24205976
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	IC50	=	500	nM	24205976
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	0.9	nM	24287559
NPT2	Others	Unspecified		Ki	>	100000	nM	24314394
NPT5947	Individual Protein	Delta carbonic anhydrase	Thalassiosira weissflogii	Ki	=	392	nM	24314394
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	24314394
NPT2	Others	Unspecified		Ki	=	1020	nM	24316122
NPT2	Others	Unspecified		Ki	>	100000	nM	24316122
NPT2	Others	Unspecified		Ratio Ki	=	2.63		24513184
NPT2	Others	Unspecified		Ratio Ki	=	0.2		24513184
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	3.8	nM	24513184
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	58	nM	24513184
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	24513184
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	24513184
NPT2	Others	Unspecified		Potency		535.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		298.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8412.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		549.4	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		2.8	nM	PubChem BioAssay data set
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	24792813
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	24792813
NPT2	Others	Unspecified		Ki	=	665	nM	24792813
NPT2	Others	Unspecified		Ki	=	882	nM	24792813
NPT2	Others	Unspecified		Ki	=	32	nM	24792813
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	25129169
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	25129169
NPT2	Others	Unspecified		Ki	=	32	nM	25129169
NPT2	Others	Unspecified		Ki	=	4250	nM	25129169
NPT2	Others	Unspecified		Ki	>	100000	nM	25129169
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	25533402
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	25533402
NPT2	Others	Unspecified		Ki	=	295	nM	25533402
NPT2	Others	Unspecified		Ratio Ki	>	339		25533402
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	25773015
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	25773015
NPT2	Others	Unspecified		Ki	=	1020	nM	25773015
NPT2	Others	Unspecified		Ki	>	100000	nM	25773015
NPT2	Others	Unspecified		Ki	=	65.7	nM	25773015
NPT5948	Individual Protein	AGAP002992-PA	Anopheles gambiae	Ki	>	100000	nM	25882523
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	25882523
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	25882523
NPT2	Others	Unspecified		Ki	>	50000	nM	25913199
NPT2	Others	Unspecified		AC50		2520	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		6309.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17373.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		707.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		2511.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	3.1	%	26052884
NPT2	Others	Unspecified		Inhibition	=	7.9	%	26052884
NPT2	Others	Unspecified		Ki	=	877	nM	26174556
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	26174556
NPT2	Others	Unspecified		Ki	=	1020	nM	26174556
NPT2	Others	Unspecified		Ki	=	65.7	nM	26174556
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	26525863
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	26525863
NPT2	Others	Unspecified		Ki	=	77.6	nM	26525863
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	26691758
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	26691758
NPT5949	Individual Protein	Carbonate dehydratase	Sulfurihydrogenibium sp. (strain YO3AOP1)	Ki	=	6.6	nM	26691758
NPT5278	Individual Protein	Carbonic anhydrase, alpha family	Thiomicrospira crunogena (strain XCL-2)	Ki	=	769	nM	26691758
NPT2	Others	Unspecified		Inhibition	=	7.9	%	26746343
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	26850377
NPT2	Others	Unspecified		Ki	>	10000	nM	26850377
NPT2	Others	Unspecified		Ki	=	874	nM	26850377
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	26850377
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	26832216
NPT2	Others	Unspecified		Ki	>	100000	nM	26832216
NPT2	Others	Unspecified		Ki	=	65.7	nM	26832216
NPT2	Others	Unspecified		Ki	=	877	nM	26832216
NPT2	Others	Unspecified		Ki	=	500	nM	26832216
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	250	nM	26920803
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	10	nM	26920803
NPT2	Others	Unspecified		Ki	=	874	nM	26920803
NPT2	Others	Unspecified		Ki	=	131	nM	26920803
NPT2	Others	Unspecified		Ki	=	68.8	nM	26972117

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC326557 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	171
0.1-0.2	8428
0.2-0.3	14468
0.3-0.4	6141
0.4-0.5	1487
0.5-0.6	134
0.6-0.7	56
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7241	Intermediate Similarity	NPC323361
0.7241	Intermediate Similarity	NPC130683
0.7143	Intermediate Similarity	NPC82512
0.7049	Intermediate Similarity	NPC219040
0.6897	Remote Similarity	NPC124963
0.6897	Remote Similarity	NPC326533
0.6897	Remote Similarity	NPC233726
0.6897	Remote Similarity	NPC23134
0.6833	Remote Similarity	NPC303727
0.6786	Remote Similarity	NPC230789
0.6786	Remote Similarity	NPC252918
0.6724	Remote Similarity	NPC323574
0.6719	Remote Similarity	NPC472026
0.6667	Remote Similarity	NPC34877
0.6667	Remote Similarity	NPC89145
0.6667	Remote Similarity	NPC246558
0.6667	Remote Similarity	NPC165198
0.6667	Remote Similarity	NPC107914
0.6667	Remote Similarity	NPC67660
0.6667	Remote Similarity	NPC290179
0.6667	Remote Similarity	NPC58629
0.6667	Remote Similarity	NPC242073
0.6667	Remote Similarity	NPC145112
0.6667	Remote Similarity	NPC157514
0.6667	Remote Similarity	NPC269166
0.6552	Remote Similarity	NPC299781
0.6552	Remote Similarity	NPC282143
0.6552	Remote Similarity	NPC157193
0.6552	Remote Similarity	NPC42503
0.6508	Remote Similarity	NPC472025
0.6429	Remote Similarity	NPC85078
0.6379	Remote Similarity	NPC14144
0.6349	Remote Similarity	NPC148424
0.6308	Remote Similarity	NPC143326
0.6269	Remote Similarity	NPC268243
0.625	Remote Similarity	NPC29721
0.625	Remote Similarity	NPC70756
0.625	Remote Similarity	NPC320240
0.6212	Remote Similarity	NPC477755
0.6212	Remote Similarity	NPC477757
0.6212	Remote Similarity	NPC477762
0.6212	Remote Similarity	NPC477750
0.6212	Remote Similarity	NPC477753
0.6212	Remote Similarity	NPC477763
0.6207	Remote Similarity	NPC321087
0.6207	Remote Similarity	NPC277475
0.6154	Remote Similarity	NPC322855
0.6154	Remote Similarity	NPC320032
0.6154	Remote Similarity	NPC317023
0.6081	Remote Similarity	NPC138273
0.6034	Remote Similarity	NPC69445
0.6034	Remote Similarity	NPC289758
0.6034	Remote Similarity	NPC199857
0.6034	Remote Similarity	NPC73906
0.6034	Remote Similarity	NPC21209
0.6034	Remote Similarity	NPC255377
0.6034	Remote Similarity	NPC165846
0.6034	Remote Similarity	NPC285364
0.6034	Remote Similarity	NPC92246
0.6034	Remote Similarity	NPC176017
0.597	Remote Similarity	NPC155457
0.5857	Remote Similarity	NPC12040
0.5857	Remote Similarity	NPC471760
0.5857	Remote Similarity	NPC76881
0.5857	Remote Similarity	NPC190418
0.5857	Remote Similarity	NPC471761
0.5857	Remote Similarity	NPC147292
0.5833	Remote Similarity	NPC112363
0.5811	Remote Similarity	NPC185419
0.5811	Remote Similarity	NPC184550
0.5806	Remote Similarity	NPC329095
0.5797	Remote Similarity	NPC325773
0.5797	Remote Similarity	NPC277570
0.5775	Remote Similarity	NPC477751
0.5775	Remote Similarity	NPC477752
0.5775	Remote Similarity	NPC477756
0.5775	Remote Similarity	NPC477764
0.5733	Remote Similarity	NPC291228
0.5733	Remote Similarity	NPC308096
0.5714	Remote Similarity	NPC13143
0.5714	Remote Similarity	NPC294813
0.5714	Remote Similarity	NPC103672
0.5714	Remote Similarity	NPC6848
0.5714	Remote Similarity	NPC266553
0.5714	Remote Similarity	NPC320043
0.5714	Remote Similarity	NPC31496
0.5694	Remote Similarity	NPC206601
0.5694	Remote Similarity	NPC477758
0.5694	Remote Similarity	NPC477759
0.5694	Remote Similarity	NPC477760
0.5694	Remote Similarity	NPC477761
0.5694	Remote Similarity	NPC477754
0.5625	Remote Similarity	NPC317501
0.5625	Remote Similarity	NPC314821
0.5625	Remote Similarity	NPC317626
0.5616	Remote Similarity	NPC97736
0.5616	Remote Similarity	NPC67099
0.5616	Remote Similarity	NPC250619
0.5616	Remote Similarity	NPC50228

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC326557 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	312
0.1-0.2	6027
0.2-0.3	2153
0.3-0.4	473
0.4-0.5	142
0.5-0.6	25
0.6-0.7	23
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD884	Clinical (unspecified phase)
1.0	High Similarity	NPD885	Approved
0.7241	Intermediate Similarity	NPD889	Approved
0.7241	Intermediate Similarity	NPD894	Approved
0.7241	Intermediate Similarity	NPD895	Approved
0.7241	Intermediate Similarity	NPD887	Approved
0.6897	Remote Similarity	NPD905	Approved
0.6897	Remote Similarity	NPD904	Phase 3
0.6885	Remote Similarity	NPD2267	Suspended
0.6833	Remote Similarity	NPD7346	Approved
0.678	Remote Similarity	NPD2269	Approved
0.6667	Remote Similarity	NPD890	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD891	Phase 3
0.6667	Remote Similarity	NPD892	Phase 3
0.6667	Remote Similarity	NPD893	Approved
0.6667	Remote Similarity	NPD888	Phase 3
0.661	Remote Similarity	NPD1399	Approved
0.661	Remote Similarity	NPD1400	Approved
0.6429	Remote Similarity	NPD9110	Approved
0.6418	Remote Similarity	NPD1457	Discontinued
0.6269	Remote Similarity	NPD847	Phase 1
0.625	Remote Similarity	NPD9006	Approved
0.625	Remote Similarity	NPD369	Approved
0.6071	Remote Similarity	NPD8957	Approved
0.6034	Remote Similarity	NPD8999	Phase 3
0.6034	Remote Similarity	NPD8993	Phase 1
0.6034	Remote Similarity	NPD9000	Phase 3
0.6034	Remote Similarity	NPD8997	Approved
0.6034	Remote Similarity	NPD8998	Phase 2
0.597	Remote Similarity	NPD6123	Approved
0.5833	Remote Similarity	NPD8965	Approved
0.5833	Remote Similarity	NPD8966	Approved
0.5833	Remote Similarity	NPD9139	Approved
0.5714	Remote Similarity	NPD9050	Approved
0.5714	Remote Similarity	NPD9049	Discontinued
0.5692	Remote Similarity	NPD9390	Phase 2
0.5625	Remote Similarity	NPD9036	Phase 3
0.5625	Remote Similarity	NPD9035	Clinical (unspecified phase)

Structure

CID326557 OpenBabel06191716192D 22 24 0 0 1 0 0 0 0 0999 V2000 -4.8006 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 -4.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -3.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -2.7091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2673 -3.5181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2728 -3.4135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8061 -4.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -3.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -4.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -4.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -2.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 5 1 6 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 6 0 0 0 9 12 1 1 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 6 1 6 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 22 2 0 0 0 0 15 22 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5284627
ChEMBL	CHEMBL220492
ZINC

Physicochemical Properties

Molecular Weight:	339.10
ALogP:	-1.5374
MLogP:	1.68
XLogP:	-1.204
# Rotatable Bonds:	8
Polar Surface Area:	123.92
# H-Bond Aceptor:	9
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs